Crystallography Open Database

Information card for entry 4027012

Preview

Coordinates	4027012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H15 B N6 O3 S
Calculated formula	C25 H15 B N6 O3 S
SMILES	S(=O)(=O)(O[B]12n3c4c5ccccc5c3N=c3c5ccccc5c(n13)=Nc1c3ccccc3c([n]21)=N4)C
Title of publication	Pseudohalides of Boron Subphthalocyanine
Authors of publication	Andrew S. Paton; Graham E. Morse; David Castelino; Timothy P. Bender
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2531 - 2536
a	28.6367 ± 0.0011 Å
b	10.6211 ± 0.0005 Å
c	16.0322 ± 0.0004 Å
α	90°
β	93.147 ± 0.002°
γ	90°
Cell volume	4868.9 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1381
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027012.cif
81080	2013-04-14	cif/ Adding structures of 4027012 via cif-deposit CGI script.	4027012.cif